Bob, This is another am I correct in my thinking question.
Background: I have a user who wants to show lcao orbitals for simple models built in the model kit with model kit button clicks. The easiest way for me to implement this was with three buttons - sp, sp2, sp3. The orbital painting is additive with these button. For some understandably not well behaved models under this scheme (e.g. ketene and pyrrole), I wrote special routines that I trap with smiles comparisons to check when the lcao of these models are queried. In all cases, I’m using the MOLECULAR keyword. I do not consider this a work around because it’s not Jmol’s fault! For example, ammonia and pyrrole are both (nitrogen and connected(3)). Question: For cases where I had to empirically discover the correct “p-xyz” or “sp#-abcd” I may run into problems with my scripts that are related to how the model was constructed. In other words, starting with methane, MOLECULAR hybrid-abcd and p-xyz might get screwed up. Is this a correct assumption? Question: If the answer to the above is “yes,” then would forcing the user to use JME for constructing the initial model prior to LCAO solve this problem? As an aside, I should have added this feature a long time ago. I don’t know how it escaped me. Otis -- Otis Rothenberger o...@chemagic.com http://chemagic.com ------------------------------------------------------------------------------ Monitor Your Dynamic Infrastructure at Any Scale With Datadog! Get real-time metrics from all of your servers, apps and tools in one place. SourceForge users - Click here to start your Free Trial of Datadog now! http://pubads.g.doubleclick.net/gampad/clk?id=241902991&iu=/4140 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
